Compound Detail
CHEMBL242711
BERGAPTOL Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL242711 |
| Name | BERGAPTOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIJHDGJRTUSBJR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
202.2
MW (Da)
2.24
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Ki 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 4.94 | 4.94 | 11600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.6 | 4.6 | 24920.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.38 | 4.38 | 41500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | Ki | = | 11600.0 | nM | 4.94 | Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-h... | 16248836 |
| Cytochrome P450 3A4 | IC50 | = | 24920.0 | nM | 4.6 | Inhibition of human recombinant CYP3A4 | 17400460 |
| Unchecked | IC50 | = | 41500.0 | nM | 4.38 | Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotomet... | 23291118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17400460 | 10.1016/j.bmc.2007.03.047 | NON-PROTEIN TARGET | 2 |
| 17400460 | 10.1016/j.bmc.2007.03.047 | Cytochrome P450 3A4 | 2 |
| 17400460 | 10.1016/j.bmc.2007.03.047 | No relevant target | 2 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 2A6 | 2 |
| 22222157 | 10.1016/j.bmc.2011.12.002 | Beta-secretase 1 | 2 |
| 23291118 | 10.1016/j.ejmech.2012.11.043 | Radical scavenging activity | 2 |
| 19054677 | 10.1016/j.bmc.2008.11.039 | HT-29 | 1 |
| 19054677 | 10.1016/j.bmc.2008.11.039 | 3T3-L1 | 1 |
| 10903978 | 10.1038/sj.bjp.0703433 | ATP-dependent translocase ABCB1 | 1 |
| 23291118 | 10.1016/j.ejmech.2012.11.043 | No relevant target | 1 |
| 23291118 | 10.1016/j.ejmech.2012.11.043 | Unchecked | 1 |
| 26112067 | 10.1016/j.ejmech.2015.06.017 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine